(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone

C16H21N3O4 — CID 86798356

IUPAC(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
SMILESCN1CCC2C(CCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C16H21N3O4/c1-17-8-6-14-11(10-17)3-2-7-18(14)16(21)13-5-4-12(19(22)23)9-15(13)20/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3
InChIKeyDNNGPTGDVPUIIW-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds2

About (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone

(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone (PubChem CID 86798356) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
PubChem CID86798356
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
SMILESCN1CCC2C(CCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C16H21N3O4/c1-17-8-6-14-11(10-17)3-2-7-18(14)16(21)13-5-4-12(19(22)23)9-15(13)20/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3
InChIKeyDNNGPTGDVPUIIW-UHFFFAOYSA-N
XLogP1.86
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone?
The IUPAC name of (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone (CID 86798356) is (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone.
What is the SMILES notation for (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone?
The canonical SMILES for (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone is CN1CCC2C(CCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)C1.
What is the InChIKey of (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone?
The InChIKey is DNNGPTGDVPUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-17-8-6-14-11(10-17)3-2-7-18(14)16(21)13-5-4-12(19(22)23)9-15(13)20/h4-5,9,11,14,20H,2-3,6-8,10H2,1H3.
What are the key properties of (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone?
(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone has a molecular weight of 319.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone is sourced from PubChem (CID 86798356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).